8-bromo-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 68370
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1(=O)[nH]ccc2cccc(c12)Br
• Canonical SMILES: Brc1cccc2c1c(=O)[nH]cc2
• InChI: InChI=1S/C9H6BrNO/c10-7-3-1-2-6-4-5-11-9(12)8(6)7/h1-5H,(H,11,12)
• InChIKey: NQMZAFRCYDJSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 8-bromo-2H-isoquinolin-1-one
• Synonyms: 8-Bromoisoquinolin-1(2H)-one

Database IDs

• CAS Number: 475994-60-6
• PubChem SID: 162034101
• PubChem CID: 52987747

CALCULATED PROPERTIES

• Acid pKa: 12.57675
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0929823
• LogD (pH = 7.4): 2.09298
• Log P: 2.0929823
• Molar Refractivity: 51.0586 cm^3
• Polarizability: 18.778585 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%